Hello,
For tasks 3 and 4, I have access to Intel compilers up to 18.0.128 and
pgi 17.10.
I've put some reports in the pmwiki.
I really have problems with Intel using the parallel version. Many
failures and errors. Using the 2017.4 version, Run.dhfr.noshake hangs
forever with 2 MPI threads. Serial version is quite OK though.
Using the 2018.0 version, there are sometimes large rounding errors for
the serial version and "0 file comparisons passed" (!) for the Amber
parallel tests (2 threads).
The PGI serial version seems better ...
Gerald.
On 03/25/2018 04:08 AM, Scott Brozell wrote:
> Hi,
>
> IMO, the highest priority for others tackling 3 and 4 is to build
> with the latest intel compilers (which looks like 18.0.2).
> More detailed comments below.
>
> On Sat, Mar 24, 2018 at 10:38:34AM -0400, David A Case wrote:
>> 3. Does anyone besides Scott have access to Intel 18.0 compilers?
>> Basic things like the dhfr or water tests seem to be failing there. If
>> this is reproduced, can someone put a trap in the configure2 script?
>
> Note that 18.0.2 is the latest (i used 18.0.0). My guess on the 18.0.0
> major failures is a change in optimization policy on Intel's part.
> We have been using 18.0.0 for a couple of months at OSC w/o problems,
> eg, quantum espresso and other sci. apps. But I'm skeptical of x.0.0
> versions in general.
>
> I plan to test with other older versions.
>
>> 4. The PGI compilers are favorites for some people, and we need a
>> second opinion here, vs the srb results on the wiki. If anyone has
>> access to other versions, that might be worth a shot as well.
>
> The pgi 17.10.0 results which include a number of seg faults are
> probably par. Whether lurking bugs in our code or thiers, pgi has
> frequently been more touchy. It might be prudent to mention these
> issues in a README, KNOWN_FAILURES, or the like.
>
> I plan to test with other older versions.
>
> scott
>
>
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
--
____________________________________________________________________________
Prof. Gerald MONARD
Directeur du mésocentre EXPLOR
Université de Lorraine
Boulevard des Aiguillettes B.P. 70239
F-54506 Vandoeuvre-les-Nancy, FRANCE
e-mail : Gerald.Monard.univ-lorraine.fr
phone : +33 (0)372.745.279
mobile : +33 (0)678.006.443
web : http://www.monard.info
____________________________________________________________________________
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Sun Mar 25 2018 - 08:00:02 PDT
